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	hartrees
Energy at 0K	-451.004364
Energy at 298.15K	-451.006646
HF Energy	-451.004364
Nuclear repulsion energy	248.074965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2962	28.94
2	A'	1798	1720	53.46
3	A'	1435	1372	37.07
4	A'	1306	1250	100.08
5	A'	1210	1157	182.60
6	A'	835	799	48.07
7	A'	678	649	30.26
8	A'	499	478	22.74
9	A'	419	400	6.42
10	A'	250	239	6.74
11	A"	1196	1144	249.38
12	A"	999	955	12.62
13	A"	497	475	2.91
14	A"	298	285	1.27
15	A"	62	59	15.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.347	0.000
C2	0.513	-1.088	0.000
O3	-0.245	-2.045	0.000
F4	-1.342	0.441	0.000
F5	0.513	1.001	1.114
F6	0.513	1.001	-1.114
H7	1.607	-1.175	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5175	2.4069	1.3659	1.3824	1.3824	2.1982
C2	1.5175		1.2207	2.4041	2.3675	2.3675	1.0970
O3	2.4069	1.2207		2.7172	3.3305	3.3305	2.0460
F4	1.3659	2.4041	2.7172		2.2351	2.2351	3.3624
F5	1.3824	2.3675	3.3305	2.2351		2.2286	2.6778
F6	1.3824	2.3675	3.3305	2.2351	2.2286		2.6778
H7	2.1982	1.0970	2.0460	3.3624	2.6778	2.6778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.673	C1	C2	H7	113.465
C2	C1	F4	112.868	C2	C1	F5	109.362
C2	C1	F6	109.362	O3	C2	H7	123.862
F4	C1	F5	108.835	F4	C1	F6	108.835
F5	C1	F6	107.429

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.750
2	C	0.170
3	O	-0.318
4	F	-0.260
5	F	-0.274
6	F	-0.274
7	H	0.205

	x	y	z	Total
	1.903	-0.128	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	3.554	0.545	0.000
y	0.545	3.695	0.000
z	0.000	0.000	2.540

<r²>	131.131
(<r²>)^1/2	11.451

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)